4-[[4-(1,3-dimethylpyrazol-4-yl)phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-5-methylpyridine-2-carboxamide

C24H28N4O3 — CID 118663143

IUPAC4-[[4-(1,3-dimethylpyrazol-4-yl)phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-5-methylpyridine-2-carboxamide
SMILESCc1cnc(C(=O)N[C@H]2CCOC[C@@H]2O)cc1Cc1ccc(-c2cn(C)nc2C)cc1
InChIInChI=1S/C24H28N4O3/c1-15-12-25-22(24(30)26-21-8-9-31-14-23(21)29)11-19(15)10-17-4-6-18(7-5-17)20-13-28(3)27-16(20)2/h4-7,11-13,21,23,29H,8-10,14H2,1-3H3,(H,26,30)/t21-,23-/m0/s1
InChIKeyLAKQFPGKZYVTKL-GMAHTHKFSA-N
MW420.51 g/mol
LogP2.57
Rot. Bonds5

About 4-[[4-(1,3-dimethylpyrazol-4-yl)phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-5-methylpyridine-2-carboxamide

4-[[4-(1,3-dimethylpyrazol-4-yl)phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-5-methylpyridine-2-carboxamide (PubChem CID 118663143) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is 4-[[4-(1,3-dimethylpyrazol-4-yl)phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-5-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[4-(1,3-dimethylpyrazol-4-yl)phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-5-methylpyridine-2-carboxamide
PubChem CID118663143
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name4-[[4-(1,3-dimethylpyrazol-4-yl)phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-5-methylpyridine-2-carboxamide
SMILESCc1cnc(C(=O)N[C@H]2CCOC[C@@H]2O)cc1Cc1ccc(-c2cn(C)nc2C)cc1
InChIInChI=1S/C24H28N4O3/c1-15-12-25-22(24(30)26-21-8-9-31-14-23(21)29)11-19(15)10-17-4-6-18(7-5-17)20-13-28(3)27-16(20)2/h4-7,11-13,21,23,29H,8-10,14H2,1-3H3,(H,26,30)/t21-,23-/m0/s1
InChIKeyLAKQFPGKZYVTKL-GMAHTHKFSA-N
XLogP2.57
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1,3-dimethylpyrazol-4-yl)phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-5-methylpyridine-2-carboxamide?
The IUPAC name of 4-[[4-(1,3-dimethylpyrazol-4-yl)phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-5-methylpyridine-2-carboxamide (CID 118663143) is 4-[[4-(1,3-dimethylpyrazol-4-yl)phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-5-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[[4-(1,3-dimethylpyrazol-4-yl)phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-5-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[[4-(1,3-dimethylpyrazol-4-yl)phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-5-methylpyridine-2-carboxamide is Cc1cnc(C(=O)N[C@H]2CCOC[C@@H]2O)cc1Cc1ccc(-c2cn(C)nc2C)cc1.
What is the InChIKey of 4-[[4-(1,3-dimethylpyrazol-4-yl)phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-5-methylpyridine-2-carboxamide?
The InChIKey is LAKQFPGKZYVTKL-GMAHTHKFSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-15-12-25-22(24(30)26-21-8-9-31-14-23(21)29)11-19(15)10-17-4-6-18(7-5-17)20-13-28(3)27-16(20)2/h4-7,11-13,21,23,29H,8-10,14H2,1-3H3,(H,26,30)/t21-,23-/m0/s1.
What are the key properties of 4-[[4-(1,3-dimethylpyrazol-4-yl)phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-5-methylpyridine-2-carboxamide?
4-[[4-(1,3-dimethylpyrazol-4-yl)phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-5-methylpyridine-2-carboxamide has a molecular weight of 420.51 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1,3-dimethylpyrazol-4-yl)phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-5-methylpyridine-2-carboxamide is sourced from PubChem (CID 118663143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).